3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H22N2O6 — CID 158519993

IUPAC3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(C(=O)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C24H22N2O6/c1-32-17-4-2-3-15(12-17)22(29)20(27)9-6-14-5-7-18-16(11-14)13-26(24(18)31)19-8-10-21(28)25-23(19)30/h2-5,7,11-12,19H,6,8-10,13H2,1H3,(H,25,28,30)
InChIKeyRXOUEXQYZZDLBD-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.84
Rot. Bonds7

About 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158519993) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID158519993
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(C(=O)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C24H22N2O6/c1-32-17-4-2-3-15(12-17)22(29)20(27)9-6-14-5-7-18-16(11-14)13-26(24(18)31)19-8-10-21(28)25-23(19)30/h2-5,7,11-12,19H,6,8-10,13H2,1H3,(H,25,28,30)
InChIKeyRXOUEXQYZZDLBD-UHFFFAOYSA-N
XLogP1.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
3-[6-[4-(3-chloro-2-methylphenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159904770
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
2-(2,5-dimethoxyphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647015
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenoxybenzamide
CID 171088472
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158611646
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 171088389
3-[6-[4-(5-tert-butyl-2-pyridinyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146747018

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158519993) is 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(C(=O)C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RXOUEXQYZZDLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-32-17-4-2-3-15(12-17)22(29)20(27)9-6-14-5-7-18-16(11-14)13-26(24(18)31)19-8-10-21(28)25-23(19)30/h2-5,7,11-12,19H,6,8-10,13H2,1H3,(H,25,28,30).
What are the key properties of 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 434.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158519993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).